Properties of Fermion Density Matrices, Reviews of Modern Physics, vol.35, issue.3, pp.690-702, 1963. ,
DOI : 10.1103/RevModPhys.35.690
Molecular quantum mechanics, 1997. ,
ON THE QUANTUM THEORY OF MOLECULES, Physics, vol.84, pp.457-484, 1927. ,
DOI : 10.1142/9789812795762_0001
Computational quantum chemistry: a primer, Handbook of Numerical Analysis, pp.3-270, 2003. ,
MCSCF optimization through combined use of natural orbital and the Brillouin-Levy-Berthier theorem, Int. J. Quantum Chem, vol.16, pp.1069-1101, 1979. ,
Prediction of whole reaction paths for large molecular systems, Journal of the Chemical Society, Faraday Transactions, vol.90, issue.12, pp.90-1575, 1994. ,
DOI : 10.1039/ft9949001575
A mountain pass method for the numerical solution of semilinear elliptic problems, Nonlinear Anal, pp.417-437, 1993. ,
A mountain pass method for the numerical solution of semilinear wave equations, Numerische Mathematik, vol.31, issue.1, pp.487-509, 1993. ,
DOI : 10.1007/BF01388701
Structure of Fermion Density Matrices, Reviews of Modern Physics, vol.35, issue.3, pp.668-689, 1963. ,
DOI : 10.1103/RevModPhys.35.668
Reduced density matrices: Coulson's challenge, 2000. ,
DOI : 10.1007/978-3-642-58304-9
Self-avoiding walk between two fixed points as a tool to calculate reaction paths in large molecular systems, International Journal of Quantum Chemistry, vol.4, issue.S24, pp.167-185, 1990. ,
DOI : 10.1002/qua.560382419
Density functional theory, 1990. ,
DOI : 10.1007/978-3-642-86105-5
Direct minimization in mc scf theory. the quasi-newton method, Chemical Physics Letters, vol.83, issue.2, pp.362-368, 1981. ,
DOI : 10.1016/0009-2614(81)85480-2
The Geometry of Algorithms with Orthogonality Constraints, SIAM Journal on Matrix Analysis and Applications, vol.20, issue.2, pp.303-353, 1998. ,
DOI : 10.1137/S0895479895290954
A method for determining reaction paths in large molecules: Application to myoglobin, Chemical Physics Letters, vol.139, issue.5, pp.375-380, 1987. ,
DOI : 10.1016/0009-2614(87)80576-6
The Multiconfiguration Equations for Atoms and Molecules: Charge Quantization and Existence of Solutions, Archive for Rational Mechanics and Analysis, vol.169, issue.1, pp.35-71, 2003. ,
DOI : 10.1007/s00205-003-0252-y
Duality and perturbation methods in critical point theory, 1993. ,
DOI : 10.1017/CBO9780511551703
Engineering and scientific computing with scilab, 1999. ,
DOI : 10.1007/978-1-4612-1584-4
Quantum Chemistry and Molecular Processes, The Journal of Physical Chemistry, vol.100, issue.31, pp.13213-13225, 1996. ,
DOI : 10.1021/jp953665+
Methods for Finding Saddle Points and Minimum Energy Paths, 2000. ,
DOI : 10.1007/0-306-46949-9_10
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives, The Journal of Chemical Physics, vol.111, issue.15, pp.7010-7022, 1999. ,
DOI : 10.1063/1.480097
A climbing image nudged elastic band method for finding saddle points and minimum energy paths, The Journal of Chemical Physics, vol.113, issue.22, pp.9901-9904, 2000. ,
DOI : 10.1063/1.1329672
A general polyatomic potential energy surface fitting method, International Journal of Quantum Chemistry, vol.69, issue.S22, pp.183-198, 1988. ,
DOI : 10.1002/qua.560340822
Self-Consistent Equations Including Exchange and Correlation Effects, Physical Review, vol.140, issue.4A, pp.1133-1138, 1965. ,
DOI : 10.1103/PhysRev.140.A1133
Quantum mechanics, 1977. ,
A general approach for multiconfiguration methods in quantum molecular chemistry, Annales de l'Institut Henri Poincare (C) Non Linear Analysis, vol.11, issue.4, pp.441-484, 1994. ,
DOI : 10.1016/S0294-1449(16)30183-4
Excited states for Coulomb systems in the Hartree-Fock approximation, Communications in Mathematical Physics, vol.109, issue.2, pp.261-268, 1988. ,
DOI : 10.1007/BF01217965
Solutions of the Multiconfiguration Equations in Quantum Chemistry, Archive for Rational Mechanics and Analysis, vol.171, issue.1, pp.83-114, 2004. ,
DOI : 10.1007/s00205-003-0281-6
URL : https://hal.archives-ouvertes.fr/hal-00093510
Eigenvalue optimization, Acta Num, pp.149-190, 1996. ,
The Hartree-Fock theory for Coulomb systems, Communications in Mathematical Physics, vol.22, issue.3, pp.185-194, 1977. ,
DOI : 10.1007/BF01609845
Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction, Physical Review, vol.97, issue.6, pp.1474-1489, 1955. ,
DOI : 10.1103/PhysRev.97.1474
An evaluation of three direct mcscf procedures, Chem. Phys. Letters, vol.189, issue.6, pp.524-528, 1992. ,
Analysis of the concept of minimum energy path on the potential energy surface of chemically reacting systems, Theoretica Chimica Acta, vol.45, issue.3-4, pp.245-260, 1984. ,
DOI : 10.1007/BF00549673
Searching for saddle points of potential energy surfaces by following a reduced gradient, Journal of Computational Chemistry, vol.49, issue.9, pp.1087-1100, 1998. ,
DOI : 10.1002/(SICI)1096-987X(19980715)19:9<1087::AID-JCC9>3.0.CO;2-M
Methods of modern mathematical physics, 1978. ,
The Complete Active Space Self-Consistent Field method and its applications in electronic structure calculation, Ab Initio Methods in Quantum Chemistry -II in Adv, Chem. Phys, vol.69, pp.399-446, 1987. ,
Optimization of equilibrium geometries and transition structures, Journal of Computational Chemistry, vol.53, issue.2, pp.249-286, 1987. ,
DOI : 10.1002/jcc.540030212
The Multiconfiguration Self-Consistent Field method, Ab Initio Methods in Quantum Chemistry -II in Adv, Chem. Phys, vol.69, pp.63-200, 1987. ,
String method for the study of rare events, Phys. Rev. B, vol.66, p.52301, 2002. ,
Matrix-formulated direct Multiconfiguration Self-Consistent Field and Multiconfiguration Reference Configuration-Interaction methods, Ab Initio Methods in Quantum Chemistry -II in Adv, Chem. Phys, pp.69-70, 1987. ,
A quadratically convergent multiconfiguration???self???consistent field method with simultaneous optimization of orbitals and CI coefficients, The Journal of Chemical Physics, vol.73, issue.5, pp.2342-2356, 1980. ,
DOI : 10.1063/1.440384
Discussion of the spectrum of Schrödinger operators for systems of many particles, Russian), Trudy Moskovskogo matematiceskogo obscestva 9, pp.81-120, 1960. ,
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